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Ce3(SmTl2)2

Alexandria ALEX

Alex-ID: agm005667938 · Space group: C2/m (#12)

Basic Information

Formula
Ce3(SmTl2)2
Alex-ID
agm005667938
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.49
ų
Cell a
5.4472
Å
Cell b
5.4359
Å
Cell c
10.2337
Å
α angle
88.37
°
β angle
89.85
°
γ angle
60.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(SmTl2)2
Ce
3.00 · 33.3%
Sm
2.00 · 22.2%
Tl
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-0.2307
eV/atom
Corrected total energy
-38.7903
eV
Raw total energy
-38.7903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
21.3576
Total magnetisation
3.3957
μB

Additional Information

Prototype ID

A2B3C4_273_spg12

Decomposition

Ce2Tl SmTl CeTl

Computed at

2023-06-26 22:10:35.686660

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005667938).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005667938
data_agm005667938
_cell_length_a     5.44716
_cell_length_b     5.43588
_cell_length_c     10.23371
_cell_angle_alpha  88.37438
_cell_angle_beta   89.85076
_cell_angle_gamma  60.07250
_cell_volume       262.48710
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ce1 Ce 0.36833 0.26468 0.43968 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Ce3 Ce 0.63167 0.73532 0.56032 1.00000
  Sm1 Sm 0.32013 0.35845 0.77669 1.00000
  Sm2 Sm 0.67987 0.64155 0.22331 1.00000
  Tl1 Tl 0.65975 0.67951 0.89222 1.00000
  Tl2 Tl 0.02777 0.94564 0.34273 1.00000
  Tl3 Tl 0.97223 0.05436 0.65727 1.00000
  Tl4 Tl 0.34025 0.32049 0.10778 1.00000
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